苯基及取代苯基四唑异构反应的量子化学研究

• 作 者: 徐文媛 洪三国 彭以元 李永红 王甡
• 机 构: 江西师范大学化学系!南昌,330027,江西师范大学化学系!南昌,330027,江西师范大学化学系!南昌,330027,江西师范大学化学系!南昌,330027,江西师范大学化学系!南昌,330027
• 出 处: 物理化学学报
• 发表日期: 1997年12期
• 关键词: 量子化学研究 异构化反应 过渡态 四唑 反应途径 反应坐标 几何构型 活化能 取代基效应 全优化

PM3 method has been applied to study the tautomeric reactions of p-R-phenyltetrazoIes. The results obtained show that these tautomeric reactions are all endother mic.The activation energies of the tautomeric reactions are 234.101(H), 234.311(CH3), 233-599(CI) and 232.031(NO2) kJ.mol-1, respectively. The reaction has higher activation energy when R is an electron-donating group,and has lower activation energy when R is an electron-attracting group.

The results obtained show that these tautomeric reactions are all endother mic. The activation energies of the tautomeric reactions are 234.101 (H), 234.311 (CH3), 233-599 ( CI) and 232.031 (NO2) kJ. Mol-1, respectively. The reaction has higher activation energy when R is an electron-donating group, and has lower activation energy when R is an electron-attracting group.